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WMD-group / kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
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Ase 3.21 compatibility #9

Closed kavanase closed 3 years ago

kavanase commented 3 years ago

Using kgrid-series with the new version of ase will throw a warning:

/home/uccads2/miniconda3/envs/toolbox/lib/python3.9/site-packages/ase/utils/__init__.py:41: FutureWarning: Please use atoms.cell.reciprocal()
  warnings.warn(warning)

Fixed by changing to atoms.get_reciprocal_cell() to atoms.cell.reciprocal(). See ASE changelog for version 3.21.0: https://wiki.fysik.dtu.dk/ase/releasenotes.html. Tested and removes the warning, as well as being backwards-compatible for those using older versions of ase (back to 3.18, from July 2019 at least.

ajjackson commented 3 years ago

Thanks for this! 3.18 doesn't seem an unreasonable requirement to me, but we should associate it with a version update if so. Can you

Then we can do a release, bump the version to 1.2 and update PyPI.

kavanase commented 3 years ago

Done and done!

ajjackson commented 3 years ago

It occurs to me that this effectively creates a Python 3.5 requirement. That's fine by me, but some related tweaks should be made before pushing that as a release to PyPI.